2,3-dimethyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 789513
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)c2cc3nc(c(nc3cc2)C)C)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H22N4O2/c1-14-15(2)25-20-12-17(7-10-19(20)24-14)22(28)23-13-16-5-8-18(9-6-16)26-11-3-4-21(26)27/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,28)
• InChIKey: FRBXYQKGZSMFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.78687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6893108
• LogD (pH = 7.4): 1.6893866
• Log P: 1.6893876
• 摩尔折射率: 106.0953 cm^3
• 极化性: 41.681683 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4